2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane

C31H33ClN6O — CID 145141399

IUPAC2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane
SMILESCCC.Cc1ccc2c(c1)c(-c1cccnc1)c1n2CC(NC(=O)c2ccc(-n3cnnc3C)cc2Cl)CC1
InChIInChI=1S/C28H25ClN6O.C3H8/c1-17-5-9-25-23(12-17)27(19-4-3-11-30-14-19)26-10-6-20(15-34(25)26)32-28(36)22-8-7-21(13-24(22)29)35-16-31-33-18(35)2;1-3-2/h3-5,7-9,11-14,16,20H,6,10,15H2,1-2H3,(H,32,36);3H2,1-2H3
InChIKeyMKSQXIDSWGJTFO-UHFFFAOYSA-N
MW541.10 g/mol
LogP6.72
Rot. Bonds4

About 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane

2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane (PubChem CID 145141399) has the molecular formula C31H33ClN6O and a molecular weight of 541.10 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane
PubChem CID145141399
Molecular FormulaC31H33ClN6O
Molecular Weight541.10 g/mol
Exact Mass540.24
IUPAC Name2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane
SMILESCCC.Cc1ccc2c(c1)c(-c1cccnc1)c1n2CC(NC(=O)c2ccc(-n3cnnc3C)cc2Cl)CC1
InChIInChI=1S/C28H25ClN6O.C3H8/c1-17-5-9-25-23(12-17)27(19-4-3-11-30-14-19)26-10-6-20(15-34(25)26)32-28(36)22-8-7-21(13-24(22)29)35-16-31-33-18(35)2;1-3-2/h3-5,7-9,11-14,16,20H,6,10,15H2,1-2H3,(H,32,36);3H2,1-2H3
InChIKeyMKSQXIDSWGJTFO-UHFFFAOYSA-N
XLogP6.72
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane?
The IUPAC name of 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane (CID 145141399) is 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane.
What is the SMILES notation for 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane?
The canonical SMILES for 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane is CCC.Cc1ccc2c(c1)c(-c1cccnc1)c1n2CC(NC(=O)c2ccc(-n3cnnc3C)cc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane?
The InChIKey is MKSQXIDSWGJTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O.C3H8/c1-17-5-9-25-23(12-17)27(19-4-3-11-30-14-19)26-10-6-20(15-34(25)26)32-28(36)22-8-7-21(13-24(22)29)35-16-31-33-18(35)2;1-3-2/h3-5,7-9,11-14,16,20H,6,10,15H2,1-2H3,(H,32,36);3H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane?
2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane has a molecular weight of 541.10 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-10-pyridin-3-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)-4-(3-methyl-1,2,4-triazol-4-yl)benzamide;propane is sourced from PubChem (CID 145141399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).